홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

Hydroxylamine HCl → HCID 136052367, 화합물

HRID 1889590
노트
인쇄 미리보기

반응식

HRID 1889590 반응식
[CH2:1]([C:3]1[S:28][C:6]2[N:7]([CH2:13][C:14]3[CH:19]=[CH:18][C:17]([C:20]4[C:21]([C:26]#[N:27])=[CH:22][CH:23]=[CH:24][CH:25]=4)=[CH:16][CH:15]=3)[C:8](=[O:12])[NH:9][C:10](=[O:11])[C:5]=2[CH:4]=1)[CH3:2].Br[CH2:30][C:31]([C:33]1[S:34][CH:35]=[CH:36][C:37]=1[Br:38])=[O:32].[H-].[Na+].[Cl-].O[NH3+:43].[C:44](=[O:47])([O-])[OH:45].[Na+]>C(OCC)(=O)C.CS(C)=O.C(Cl)(Cl)Cl.CN(C)C=O>[Br:38][C:37]1[CH:36]=[CH:35][S:34][C:33]=1[C:31](=[O:32])[CH2:30][N:9]1[C:10](=[O:11])[C:5]2[CH:4]=[C:3]([CH2:1][CH3:2])[S:28][C:6]=2[N:7]([CH2:13][C:14]2[CH:19]=[CH:18][C:17]([C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=3[C:26]3[NH:43][C:44](=[O:47])[O:45][N:27]=3)=[CH:16][CH:15]=2)[C:8]1=[O:12]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

10

반응물 5

HCID 21645Hydroxylamine HClHCID 24758Sodium hydrideHCID 516892Sodium BicarbonateHCID 27644972-Bromo-1-(3-bromothiophen-2-yl)ethan-1-oneHCID 593517704'-[(6-ethyl-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl)methyl]biphenyl-2-carbonitrile

생성물 1

HCID 136052367HCID 136052367, 화합물
수율 8.5%

시약·촉매·용매 4

HCID 679Dimethyl Sulfoxide용매2회HCID 6212Chloroform용매HCID 6228Dimethylformamide용매HCID 8857Ethyl Acetate용매

실험 절차

To a mixture of 4′-[(6-ethyl-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl)methyl]biphenyl-2-carbonitrile (1.5 g), 2-bromo-1-(3-bromo-2-thienyl)ethanone (1.2 mL) and N,N-dimethylformamide (20 mL) was added sodium hydride (0.19 g), and the mixture was stirred at room temperature for 4 hr. The reaction mixture was diluted with ethyl acetate, washed successively with 5% aqueous potassium hydrogensulfate solution and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. The residue obtained by silica gel column chromatography was dissolved in dimethyl sulfoxide (5 mL), and the mixture was added to a mixture of hydroxylammonium chloride (1.63 g), sodium hydrogencarbonate (1.98 g) and dimethyl sulfoxide (30 mL), which had been stirred at 40° C. for 30 min in advance. The reaction mixture was stirred at 90° C. for 16 hr, diluted with chloroform, washed successively with water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. The residue was dissolved in tetrahydrofuran (30 mL), N,N′-carbonyldiimidazole (0.46 g) and then 1,8-diazabicyclo[5.4.0]undec-7-ene (0.42 mL) were added, and the mixture was stirred at room temperature for 2 hr. The reaction mixture was diluted with chloroform, washed successively with saturated aqueous potassium hydrogensulfate solution and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. To the obtained residue were added 20% sulfuric acid (5 mL) and ethanol (10 ml), and the mixture was stirred at 100° C. for 1 hr, and extracted with chloroform and water. The chloroform layer was washed with saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. The obtained residue was purified by preparative HPLC to give the title compound as colorless crystals (0.13 g, 8.5%).

후처리

  1. washwashed successively with 5% aqueous potassium hydrogensulfate solution and saturated brine
  2. dry with materialdried over anhydrous magnesium sulfate
  3. customThe solvent was evaporated under reduced pressure
  4. customThe residue obtained by silica gel column chromatography
  5. stirringhad been stirred at 40° C. for 30 min in advance
  6. stirringThe reaction mixture was stirred at 90° C. for 16 hr
  7. washwashed successively with water and saturated brine
  8. dry with materialdried over anhydrous magnesium sulfate
  9. customThe solvent was evaporated under reduced pressure
  10. dissolutionThe residue was dissolved in tetrahydrofuran (30 mL)
  11. additionN,N′-carbonyldiimidazole (0.46 g) and then 1,8-diazabicyclo[5.4.0]undec-7-ene (0.42 mL) were added
  12. stirringthe mixture was stirred at room temperature for 2 hr
  13. additionThe reaction mixture was diluted with chloroform
  14. washwashed successively with saturated aqueous potassium hydrogensulfate solution and saturated brine
  15. dry with materialdried over anhydrous magnesium sulfate
  16. customThe solvent was evaporated under reduced pressure
  17. additionTo the obtained residue were added 20% sulfuric acid (5 mL) and ethanol (10 ml)
  18. stirringthe mixture was stirred at 100° C. for 1 hr
  19. extractionextracted with chloroform and water
  20. washThe chloroform layer was washed with saturated brine
  21. dry with materialdried over anhydrous magnesium sulfate
  22. customThe solvent was evaporated under reduced pressure
  23. customThe obtained residue was purified by preparative HPLC

출처 및 근거

ORD 기록
ord-8aa55d2e600340ca8e88f697d2796852
출처 데이터셋
uspto-grants-2013_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08501750B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트